[Wien] XSPEC Split question

[Peter Blaha]

Usually you should apply this splitting which is reflected in 2p and 2pp.

However, if it is very large and e.g you are only interested in 20 eV 
above the edge, you can also forget it .....


On 06/26/2018 06:57 PM, Tristan de Boer wrote:
> Hi,
> I had a brief question about the case.inxs SPLIT parameter. For an L23 
> absorption edge, experimentally there appears to be a ~23 eV split 
> between the L3 and L2 edges. This appears to be reflected in the :2P and 
> :2PP core levels in case.scfc. In this case, to properly calculate the 
> absorption spectra, should I leave the split parameter to be zero, or 
> should I change it to reflect the separation of the :2P and :2PP core 
> levels? From the user's guide I suspect the latter, but I'm not 
> confident in this interpretation.
> Best Regards,
> Tristan
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------